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Simulation framework
An open framework for simulating complex chemical reactions on high-performance computing hardware.
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
181 stars
24 watching
71 forks
Language: Python
last commit: over 1 year ago
Linked from 1 awesome list
alchemicalalchemical-free-energy-calculationsdrug-discoveryfree-energyfree-energy-perturbationmolecular-dynamicsmolecular-dynamics-simulationmskccopenmmpython
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